New ligand metal complexes study: synthesis, spectroscopic, DFT, and docking studies, and molecular structure

Zayed, Ehab M

doi:10.21608/ejchem.2022.111936.5087

New ligand metal complexes study: synthesis, spectroscopic, DFT, and docking studies, and molecular structure

Document Type : Original Article

Author

Ehab M Zayed

Department of Green Chemistry, National Research Centre (NRC), 33 EL-Bohouth Street (former EL-Tahrir Street), Dokki Giza Egypt, P.O.12622

10.21608/ejchem.2022.111936.5087

Abstract

Analytical techniques, spectrum (IR and 1H NMR), molar conductivity, and magnetic moment measurements were used to synthesize and analyses a ligand (H2L) and its complexes. The thermal analysis (TG) technique is investigated at temperatures ranging from ambient temperature to 1000 degrees Celsius. The ligand (H2L) coupled to the metal ions through two nitrogen and two oxygen atoms in a negative mode, according to the IR spectra. The energy gaps and other critical theoretical parameters were estimated using the DFT/B3LYP method, and the structural formula of the synthesized ligand was optimized using the Gaussian09 program. The agar diffusion method was used to screen the in vitro biological activity of the ligand (H2L) and its metal complexes against Gram(+) bacteria (Bacillis subtilis and Staphylococcus aureus) and Gram(-) bacteria (Escherichia coli and Pseudomonas aeruginosa). The results showed that the complexes produced are more physiologically active than the ligand. A molecular docking research was conducted between the ligand and the crystal structures of 3t88-Escherichia coli, 3ty7-Staphylococcus aureus, 5h67-Bacillus subtilis, and 5i39-Pseudomonas aeruginosa.

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